PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(3-(4-chlorophenylmethylthio)-2-hydroxypropyl)piperazine (C30H35ClF2N2OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSCC4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C30H35ClF2N2OS/c31-26-9-3-23(4-10-26)21-37-22-29(36)20-35-18-16-34(17-19-35)15-1-2-30(24-5-11-27(32)12-6-24)25-7-13-28(33)14-8-25/h3-14,29-30,36H,1-2,15-22H2

InChIKey

VJPMOOUZBXJLTM-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-[(4-chlorophenyl)methylsulfanyl]propan-2-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	545.21993	227.1
[M+Na]+	567.20187	229.5
[M-H]-	543.20537	230.4
[M+NH4]+	562.24647	229.1
[M+K]+	583.17581	219.0
[M+H-H2O]+	527.20991	213.2
[M+HCOO]-	589.21085	226.8
[M+CH3COO]-	603.22650	230.2
[M+Na-2H]-	565.18732	220.0
[M]+	544.21210	225.6
[M]-	544.21320	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.21993

227.1

[M+Na]+

567.20187

229.5

[M-H]-

543.20537

230.4

[M+NH4]+

562.24647

229.1

[M+K]+

583.17581

219.0

[M+H-H2O]+

527.20991

213.2

[M+HCOO]-

589.21085

226.8

[M+CH3COO]-

603.22650

230.2

[M+Na-2H]-

565.18732

220.0

[M]+

544.21210

225.6

[M]-

544.21320

225.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-(4,4-bis(4-fluorophenyl)butyl)-4-(3-(4-chlorophenylmethylthio)-2-hydroxypropyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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